(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid

C59H67N11O10 — CID 174231898

About (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid (PubChem CID 174231898) has the molecular formula C59H67N11O10 and a molecular weight of 1090.25 g/mol. Its IUPAC name is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid
• PubChem CID: 174231898
• Molecular Formula: C59H67N11O10
• Molecular Weight: 1090.25 g/mol
• Exact Mass: 1089.51
• IUPAC Name: (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid
• SMILES: COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O
• InChI: InChI=1S/C59H67N11O10/c1-58(63-23-7-8-37-11-16-48(79-3)47(30-37)69-27-20-50(73)70(57(69)78)36-62-54(76)39(32-49(60)72)33-51(74)75)21-28-67(29-22-58)41-18-25-68(26-19-41)56-64-46-15-12-38(45-34-66(2)55(77)52-43(45)17-24-61-52)31-44(46)53(65-56)59(35-71,80-42-13-14-42)40-9-5-4-6-10-40/h4-6,9-12,15-17,24,30-31,34,39,41-42,61,63,71H,13-14,18-23,25-29,32-33,35-36H2,1-3H3,(H2,60,72)(H,62,76)(H,74,75)/t39-,59-/m0/s1
• InChIKey: ZILSRBOMJZIBHW-LOPQUANGSA-N
• XLogP: 4.56
• TPSA: 270.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.25
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The IUPAC name of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid (CID 174231898) is (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid is COc1ccc(C#CCNC2(C)CCN(C3CCN(c4nc([C@@](CO)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)N(CNC(=O)[C@@H](CC(N)=O)CC(=O)O)C1=O.

What is the InChIKey of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

The InChIKey is ZILSRBOMJZIBHW-LOPQUANGSA-N. The full InChI is InChI=1S/C59H67N11O10/c1-58(63-23-7-8-37-11-16-48(79-3)47(30-37)69-27-20-50(73)70(57(69)78)36-62-54(76)39(32-49(60)72)33-51(74)75)21-28-67(29-22-58)41-18-25-68(26-19-41)56-64-46-15-12-38(45-34-66(2)55(77)52-43(45)17-24-61-52)31-44(46)53(65-56)59(35-71,80-42-13-14-42)40-9-5-4-6-10-40/h4-6,9-12,15-17,24,30-31,34,39,41-42,61,63,71H,13-14,18-23,25-29,32-33,35-36H2,1-3H3,(H2,60,72)(H,62,76)(H,74,75)/t39-,59-/m0/s1.

What are the key properties of (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid?

(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid has a molecular weight of 1090.25 g/mol, XLogP of 4.56, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid is sourced from PubChem (CID 174231898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).